Showing metabocard for Ganglioside GD2 (d18:1/25:0) (HMDB0004934)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2006-05-04 10:11:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:02:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0004934 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD2 (d18:1/25:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD2 (d18:1/25:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD2 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. The GD2 ganglioside is a cell surface component that appears on the surface of metastatic melanoma cells and is a marker for the progression of the disease.(PubMed ID 9216084)Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))
Mrv1652307191923432D
148152 0 0 1 0 999 V2000
-22.9060 -9.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))HMDB0004934
RDKit 3D
Ganglioside GD2 (d18:1/25:0)
275279 0 0 0 0 0 0 0 0999 V2000
-12.0725 -0.4132 -8.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8119 0.0981 -7.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4193 0.0229 -2.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3875 0.8608 -3.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))
Mrv1652307191923432D
148152 0 0 1 0 999 V2000
-22.9060 -9.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-19.3336 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6716 -12.7141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4540 -13.1046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 -13.9516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1039 -14.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 -15.3589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2085 -16.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -15.2156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7210 -16.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -16.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 -17.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 -17.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 -14.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -13.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -14.5526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1550 -15.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -13.7725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7650 -14.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 -14.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -12.9921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -12.1146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5753 -11.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -10.8771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0321 -10.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 -11.2896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4568 -10.5239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8671 -9.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 -8.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5500 -9.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 -12.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -12.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.1217 -13.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6887 -12.1976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2202 -11.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5537 -12.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4006 -12.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -11.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3786 -10.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9865 -15.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 30 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
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38 37 1 1 0 0 0
38 39 1 0 0 0 0
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40 41 1 1 0 0 0
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40 43 1 0 0 0 0
43 44 1 1 0 0 0
45 44 1 6 0 0 0
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46 47 1 0 0 0 0
47 48 1 6 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
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54 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
43 59 1 0 0 0 0
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61 60 1 1 0 0 0
61 62 1 0 0 0 0
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63 65 1 0 0 0 0
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65 70 1 0 0 0 0
70 71 1 0 0 0 0
61 71 1 0 0 0 0
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72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
74 77 1 6 0 0 0
78 77 1 6 0 0 0
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79 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 0 0 0 0
82 83 1 1 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 2 0 0 0 0
82 87 1 0 0 0 0
87 88 1 0 0 0 0
78 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 6 0 0 0
89 91 1 0 0 0 0
91 92 1 6 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
78 95 1 1 0 0 0
95 96 1 0 0 0 0
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98100 2 0 0 0 0
59101 1 0 0 0 0
38101 1 0 0 0 0
101102 1 6 0 0 0
36103 1 0 0 0 0
103104 1 1 0 0 0
103105 1 0 0 0 0
31105 1 0 0 0 0
105106 1 1 0 0 0
28107 1 0 0 0 0
107108 1 1 0 0 0
107109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 4 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
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31125 1 1 0 0 0
33126 1 1 0 0 0
36127 1 6 0 0 0
38128 1 6 0 0 0
40129 1 6 0 0 0
43130 1 6 0 0 0
45131 1 1 0 0 0
47132 1 1 0 0 0
50133 1 1 0 0 0
52134 1 1 0 0 0
54135 1 6 0 0 0
59136 1 6 0 0 0
63137 1 6 0 0 0
65138 1 1 0 0 0
72139 1 6 0 0 0
74140 1 1 0 0 0
80141 1 1 0 0 0
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89143 1 6 0 0 0
91144 1 1 0 0 0
101145 1 1 0 0 0
103146 1 1 0 0 0
105147 1 6 0 0 0
107148 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0004934
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])NC(C)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C85H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-63(102)89-54(55(98)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2)50-114-80-72(108)71(107)74(61(48-93)116-80)118-81-73(109)78(75(62(49-94)117-81)119-79-66(88-53(5)97)70(106)68(104)59(46-91)115-79)123-85(83(112)113)44-57(100)65(87-52(4)96)77(122-85)69(105)60(47-92)120-84(82(110)111)43-56(99)64(86-51(3)95)76(121-84)67(103)58(101)45-90/h39,41,54-62,64-81,90-94,98-101,103-109H,6-38,40,42-50H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,102)(H,110,111)(H,112,113)/t54-,55+,56-,57-,58+,59+,60+,61+,62+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75-,76?,77?,78+,79-,80+,81-,84+,85-/m0/s1
> <INCHI_KEY>
JBVRGVXYPMEGLV-MOHVIDLJSA-N
> <FORMULA>
C85H152N4O34
> <MOLECULAR_WEIGHT>
1774.1228
> <EXACT_MASS>
1773.028798032
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
275
> <JCHEM_AVERAGE_POLARIZABILITY>
196.41945697062528
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.64
> <JCHEM_LOGP>
4.461463104666667
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.118054003223601
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4492356253686416
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
606.9800000000002
> <JCHEM_REFRACTIVITY>
436.0684999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
63
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))HMDB0004934
RDKit 3D
Ganglioside GD2 (d18:1/25:0)
275279 0 0 0 0 0 0 0 0999 V2000
-12.0725 -0.4132 -8.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8119 0.0981 -7.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6170 -0.8504 -7.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4327 -0.2686 -7.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1531 -1.0868 -7.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 -0.3460 -6.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -0.8554 -6.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5200 -2.2565 -5.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 -2.5320 -5.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 -3.8861 -5.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -4.0742 -5.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 -3.1236 -4.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9806 -3.1646 -4.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 -2.0925 -3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 -1.0528 -3.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 0.0229 -2.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3875 0.8608 -3.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 0.9896 -2.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2685 0.4253 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 1.2049 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 0.3614 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5515 -0.1948 -0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 -1.4351 -0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1388 -1.8944 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0133 -2.0397 -2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -1.3153 1.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1580 -2.0883 1.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -3.2256 2.5083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0997 -2.8859 3.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 -3.7817 4.2093 C 0 0 2 0 0 0 0 0 0 0 0 0
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75205 1 1
76206 1 0
77207 1 6
78208 1 0
80209 1 0
80210 1 0
80211 1 0
82212 1 0
83213 1 1
84214 1 0
85215 1 1
86216 1 0
87217 1 0
87218 1 0
88219 1 0
91220 1 6
92221 1 0
93222 1 1
94223 1 0
95224 1 6
96225 1 0
97226 1 0
100227 1 0
100228 1 0
101229 1 0
101230 1 0
102231 1 0
102232 1 0
103233 1 0
103234 1 0
104235 1 0
104236 1 0
105237 1 0
105238 1 0
106239 1 0
106240 1 0
107241 1 0
107242 1 0
108243 1 0
108244 1 0
109245 1 0
109246 1 0
110247 1 0
110248 1 0
111249 1 0
111250 1 0
112251 1 0
112252 1 0
113253 1 0
113254 1 0
114255 1 0
114256 1 0
115257 1 0
115258 1 0
116259 1 0
116260 1 0
117261 1 0
117262 1 0
118263 1 0
118264 1 0
119265 1 0
119266 1 0
120267 1 0
120268 1 0
121269 1 0
121270 1 0
122271 1 0
122272 1 0
123273 1 0
123274 1 0
123275 1 0
M END
PDB for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -42.758 -16.803 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -41.424 -17.573 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -40.090 -16.803 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -38.757 -17.573 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -37.423 -16.803 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -36.089 -17.573 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -34.756 -16.803 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -33.422 -17.573 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -32.088 -16.803 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -30.755 -17.573 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -29.421 -16.803 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -28.087 -17.573 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -26.754 -16.803 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -25.420 -17.573 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -24.086 -16.803 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -22.753 -17.573 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -21.419 -16.803 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -20.085 -17.573 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -18.752 -16.803 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -17.418 -17.573 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -16.084 -16.803 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -14.751 -17.573 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.417 -16.803 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.083 -17.573 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.750 -16.803 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -10.750 -15.263 0.000 0.00 0.00 O+0 HETATM 27 N UNK 0 -9.416 -17.573 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 -8.082 -16.803 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.749 -17.573 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.415 -16.803 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.081 -17.573 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.748 -16.803 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.414 -17.573 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.098 -16.746 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 1.264 -17.466 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.414 -19.113 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.067 -19.868 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.080 -21.423 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.414 -22.193 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.414 -23.733 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.847 -24.322 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.420 -24.542 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.080 -24.503 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.432 -26.058 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.932 -26.506 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.290 -28.004 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.767 -28.442 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.200 -29.937 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.559 -30.664 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.884 -27.382 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.424 -27.640 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.526 -25.885 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.030 -25.354 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.049 -25.446 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 -3.580 -23.635 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 -4.689 -22.549 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.173 -22.964 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.307 -21.057 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 1.254 -23.733 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 2.714 -24.462 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.587 -26.043 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.061 -27.490 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.051 -28.670 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 2.256 -30.022 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 4.567 -28.402 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 5.079 -29.953 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 5.205 -31.531 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.109 -32.668 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 6.423 -32.614 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 5.094 -26.955 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 4.104 -25.776 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 6.709 -27.165 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 7.756 -28.322 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 7.454 -25.709 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 8.895 -26.281 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 10.168 -27.313 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 6.624 -24.252 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 6.674 -22.614 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 6.674 -21.074 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.008 -20.304 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 7.527 -18.806 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 9.341 -21.074 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 10.186 -19.645 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 10.952 -18.306 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 10.475 -16.756 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 12.227 -17.278 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 9.341 -22.614 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 8.008 -23.384 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 10.911 -23.213 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 11.427 -24.698 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 12.486 -22.769 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 13.478 -21.534 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 14.100 -22.894 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 15.681 -22.938 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 5.226 -21.813 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 3.830 -22.396 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 4.440 -20.415 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 0.994 -26.814 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 0.260 -28.316 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 1.370 -25.265 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 1.254 -22.193 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 2.138 -20.842 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 -2.748 -19.883 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -3.441 -21.274 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -4.081 -19.113 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.415 -19.883 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -8.082 -15.263 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -6.749 -14.493 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -9.416 -14.493 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -9.416 -12.953 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -8.082 -12.183 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -8.082 -10.643 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -6.749 -9.873 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -6.749 -8.333 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -5.415 -7.563 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -5.415 -6.023 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -4.081 -5.253 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -4.081 -3.713 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -2.748 -2.943 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -2.748 -1.403 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -1.414 -0.633 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -1.414 0.907 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -0.080 1.677 0.000 0.00 0.00 C+0 HETATM 124 H UNK 0 -8.692 -18.227 0.000 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.421 -15.700 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 0.178 -17.928 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.501 -20.520 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.364 -20.049 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.211 -25.368 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 0.902 -25.928 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.385 -27.041 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.262 -29.020 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.660 -26.804 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.366 -24.712 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.955 -24.382 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 3.036 -23.346 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 3.708 -29.820 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 6.350 -28.651 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 5.569 -28.103 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 8.701 -25.032 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 8.751 -18.882 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 10.873 -20.607 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 10.379 -21.689 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 12.367 -21.112 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 1.265 -20.356 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.137 -18.297 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.081 -20.573 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.063 -15.060 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 107 124 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 105 125 CONECT 32 31 33 CONECT 33 32 34 36 126 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 37 103 127 CONECT 37 36 38 CONECT 38 37 39 101 128 CONECT 39 38 40 CONECT 40 39 41 43 129 CONECT 41 40 42 CONECT 42 41 CONECT 43 40 44 59 130 CONECT 44 43 45 CONECT 45 44 46 54 131 CONECT 46 45 47 CONECT 47 46 48 50 132 CONECT 48 47 49 CONECT 49 48 CONECT 50 47 51 52 133 CONECT 51 50 CONECT 52 50 53 54 134 CONECT 53 52 CONECT 54 52 45 55 135 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 43 60 101 136 CONECT 60 59 61 CONECT 61 60 62 71 98 CONECT 62 61 63 CONECT 63 62 64 65 137 CONECT 64 63 CONECT 65 63 66 70 138 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 65 71 72 CONECT 71 70 61 CONECT 72 70 73 74 139 CONECT 73 72 CONECT 74 72 75 77 140 CONECT 75 74 76 CONECT 76 75 CONECT 77 74 78 CONECT 78 77 79 88 95 CONECT 79 78 80 CONECT 80 79 81 82 141 CONECT 81 80 CONECT 82 80 83 87 142 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 82 88 89 CONECT 88 87 78 CONECT 89 87 90 91 143 CONECT 90 89 CONECT 91 89 92 93 144 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 CONECT 95 78 96 97 CONECT 96 95 CONECT 97 95 CONECT 98 61 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 59 38 102 145 CONECT 102 101 CONECT 103 36 104 105 146 CONECT 104 103 CONECT 105 103 31 106 147 CONECT 106 105 CONECT 107 28 108 109 148 CONECT 108 107 CONECT 109 107 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 CONECT 124 28 CONECT 125 31 CONECT 126 33 CONECT 127 36 CONECT 128 38 CONECT 129 40 CONECT 130 43 CONECT 131 45 CONECT 132 47 CONECT 133 50 CONECT 134 52 CONECT 135 54 CONECT 136 59 CONECT 137 63 CONECT 138 65 CONECT 139 72 CONECT 140 74 CONECT 141 80 CONECT 142 82 CONECT 143 89 CONECT 144 91 CONECT 145 101 CONECT 146 103 CONECT 147 105 CONECT 148 107 MASTER 0 0 0 0 0 0 0 0 148 0 304 0 END 3D PDB for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))COMPND HMDB0004934 HETATM 1 C1 UNL 1 -12.073 -0.413 -8.248 1.00 0.00 C HETATM 2 C2 UNL 1 -10.812 0.098 -7.612 1.00 0.00 C HETATM 3 C3 UNL 1 -9.617 -0.850 -7.809 1.00 0.00 C HETATM 4 C4 UNL 1 -8.433 -0.269 -7.127 1.00 0.00 C HETATM 5 C5 UNL 1 -7.153 -1.087 -7.267 1.00 0.00 C HETATM 6 C6 UNL 1 -6.106 -0.346 -6.503 1.00 0.00 C HETATM 7 C7 UNL 1 -4.737 -0.855 -6.482 1.00 0.00 C HETATM 8 C8 UNL 1 -4.520 -2.257 -5.940 1.00 0.00 C HETATM 9 C9 UNL 1 -3.004 -2.532 -5.929 1.00 0.00 C HETATM 10 C10 UNL 1 -2.637 -3.886 -5.456 1.00 0.00 C HETATM 11 C11 UNL 1 -1.120 -4.074 -5.401 1.00 0.00 C HETATM 12 C12 UNL 1 -0.512 -3.124 -4.436 1.00 0.00 C HETATM 13 C13 UNL 1 0.981 -3.165 -4.289 1.00 0.00 C HETATM 14 C14 UNL 1 1.326 -2.092 -3.272 1.00 0.00 C HETATM 15 C15 UNL 1 2.045 -1.053 -3.590 1.00 0.00 C HETATM 16 C16 UNL 1 2.419 0.023 -2.680 1.00 0.00 C HETATM 17 O1 UNL 1 3.387 0.861 -3.277 1.00 0.00 O HETATM 18 C17 UNL 1 1.201 0.990 -2.447 1.00 0.00 C HETATM 19 C18 UNL 1 0.268 0.425 -1.485 1.00 0.00 C HETATM 20 O2 UNL 1 -0.829 1.205 -1.070 1.00 0.00 O HETATM 21 C19 UNL 1 -1.457 0.361 -0.122 1.00 0.00 C HETATM 22 O3 UNL 1 -2.551 -0.195 -0.830 1.00 0.00 O HETATM 23 C20 UNL 1 -2.862 -1.435 -0.257 1.00 0.00 C HETATM 24 C21 UNL 1 -4.139 -1.894 -0.891 1.00 0.00 C HETATM 25 O4 UNL 1 -4.013 -2.040 -2.262 1.00 0.00 O HETATM 26 C22 UNL 1 -3.044 -1.315 1.240 1.00 0.00 C HETATM 27 O5 UNL 1 -2.158 -2.088 1.988 1.00 0.00 O HETATM 28 C23 UNL 1 -2.741 -3.226 2.508 1.00 0.00 C HETATM 29 O6 UNL 1 -3.100 -2.886 3.876 1.00 0.00 O HETATM 30 C24 UNL 1 -4.164 -3.782 4.209 1.00 0.00 C HETATM 31 C25 UNL 1 -4.566 -3.559 5.615 1.00 0.00 C HETATM 32 O7 UNL 1 -4.978 -2.222 5.774 1.00 0.00 O HETATM 33 C26 UNL 1 -3.694 -5.155 3.862 1.00 0.00 C HETATM 34 O8 UNL 1 -4.134 -6.196 4.593 1.00 0.00 O HETATM 35 C27 UNL 1 -4.779 -7.194 3.874 1.00 0.00 C HETATM 36 O9 UNL 1 -6.058 -7.293 4.302 1.00 0.00 O HETATM 37 C28 UNL 1 -6.336 -8.108 5.357 1.00 0.00 C HETATM 38 C29 UNL 1 -5.754 -7.691 6.683 1.00 0.00 C HETATM 39 O10 UNL 1 -6.118 -8.599 7.676 1.00 0.00 O HETATM 40 C30 UNL 1 -5.922 -9.504 5.036 1.00 0.00 C HETATM 41 O11 UNL 1 -6.201 -10.314 6.136 1.00 0.00 O HETATM 42 C31 UNL 1 -4.495 -9.595 4.607 1.00 0.00 C HETATM 43 O12 UNL 1 -3.671 -9.655 5.750 1.00 0.00 O HETATM 44 C32 UNL 1 -4.000 -8.480 3.761 1.00 0.00 C HETATM 45 N1 UNL 1 -3.987 -8.941 2.396 1.00 0.00 N HETATM 46 C33 UNL 1 -2.796 -9.033 1.654 1.00 0.00 C HETATM 47 C34 UNL 1 -2.747 -9.504 0.243 1.00 0.00 C HETATM 48 O13 UNL 1 -1.655 -8.717 2.145 1.00 0.00 O HETATM 49 C35 UNL 1 -2.150 -5.098 3.918 1.00 0.00 C HETATM 50 O14 UNL 1 -1.662 -4.206 4.792 1.00 0.00 O HETATM 51 C36 UNL 1 -0.618 -4.392 5.617 1.00 0.00 C HETATM 52 C37 UNL 1 -0.948 -5.503 6.575 1.00 0.00 C HETATM 53 O15 UNL 1 -0.108 -5.997 7.386 1.00 0.00 O HETATM 54 O16 UNL 1 -2.198 -6.090 6.669 1.00 0.00 O HETATM 55 C38 UNL 1 -0.619 -3.155 6.536 1.00 0.00 C HETATM 56 C39 UNL 1 -0.033 -1.918 5.888 1.00 0.00 C HETATM 57 O17 UNL 1 -1.044 -1.115 5.302 1.00 0.00 O HETATM 58 C40 UNL 1 0.854 -2.386 4.812 1.00 0.00 C HETATM 59 N2 UNL 1 1.570 -1.436 4.013 1.00 0.00 N HETATM 60 C41 UNL 1 1.733 -1.605 2.602 1.00 0.00 C HETATM 61 C42 UNL 1 2.437 -0.699 1.699 1.00 0.00 C HETATM 62 O18 UNL 1 1.223 -2.635 2.087 1.00 0.00 O HETATM 63 C43 UNL 1 1.565 -3.648 5.087 1.00 0.00 C HETATM 64 C44 UNL 1 2.665 -3.899 5.942 1.00 0.00 C HETATM 65 O19 UNL 1 2.242 -4.297 7.269 1.00 0.00 O HETATM 66 C45 UNL 1 3.834 -3.068 6.229 1.00 0.00 C HETATM 67 C46 UNL 1 4.890 -4.174 6.741 1.00 0.00 C HETATM 68 O20 UNL 1 5.295 -4.947 5.707 1.00 0.00 O HETATM 69 O21 UNL 1 4.424 -2.332 5.296 1.00 0.00 O HETATM 70 C47 UNL 1 5.034 -1.146 5.589 1.00 0.00 C HETATM 71 C48 UNL 1 4.138 -0.159 6.305 1.00 0.00 C HETATM 72 O22 UNL 1 4.444 1.052 6.463 1.00 0.00 O HETATM 73 O23 UNL 1 2.933 -0.519 6.834 1.00 0.00 O HETATM 74 C49 UNL 1 5.457 -0.449 4.331 1.00 0.00 C HETATM 75 C50 UNL 1 6.434 0.651 4.488 1.00 0.00 C HETATM 76 O24 UNL 1 6.958 0.909 3.203 1.00 0.00 O HETATM 77 C51 UNL 1 7.551 0.250 5.420 1.00 0.00 C HETATM 78 N3 UNL 1 8.256 1.466 5.794 1.00 0.00 N HETATM 79 C52 UNL 1 9.535 1.741 5.285 1.00 0.00 C HETATM 80 C53 UNL 1 10.275 2.999 5.668 1.00 0.00 C HETATM 81 O25 UNL 1 10.153 0.987 4.492 1.00 0.00 O HETATM 82 C54 UNL 1 6.947 -0.375 6.650 1.00 0.00 C HETATM 83 C55 UNL 1 8.079 -0.719 7.571 1.00 0.00 C HETATM 84 O26 UNL 1 8.821 0.484 7.765 1.00 0.00 O HETATM 85 C56 UNL 1 8.991 -1.820 7.178 1.00 0.00 C HETATM 86 O27 UNL 1 9.724 -1.630 6.030 1.00 0.00 O HETATM 87 C57 UNL 1 8.350 -3.175 7.240 1.00 0.00 C HETATM 88 O28 UNL 1 9.350 -4.177 7.216 1.00 0.00 O HETATM 89 O29 UNL 1 6.123 -1.427 6.440 1.00 0.00 O HETATM 90 O30 UNL 1 0.622 -4.694 5.104 1.00 0.00 O HETATM 91 C58 UNL 1 -1.865 -4.414 2.514 1.00 0.00 C HETATM 92 O31 UNL 1 -2.404 -5.348 1.599 1.00 0.00 O HETATM 93 C59 UNL 1 -3.065 0.116 1.696 1.00 0.00 C HETATM 94 O32 UNL 1 -4.287 0.729 1.496 1.00 0.00 O HETATM 95 C60 UNL 1 -1.969 0.977 1.094 1.00 0.00 C HETATM 96 O33 UNL 1 -0.966 1.184 2.053 1.00 0.00 O HETATM 97 N4 UNL 1 0.725 1.414 -3.726 1.00 0.00 N HETATM 98 C61 UNL 1 1.236 2.454 -4.532 1.00 0.00 C HETATM 99 O34 UNL 1 2.217 3.105 -4.135 1.00 0.00 O HETATM 100 C62 UNL 1 0.621 2.762 -5.824 1.00 0.00 C HETATM 101 C63 UNL 1 1.416 3.663 -6.720 1.00 0.00 C HETATM 102 C64 UNL 1 1.746 5.015 -6.206 1.00 0.00 C HETATM 103 C65 UNL 1 2.479 5.757 -7.298 1.00 0.00 C HETATM 104 C66 UNL 1 3.739 5.118 -7.757 1.00 0.00 C HETATM 105 C67 UNL 1 4.847 4.969 -6.781 1.00 0.00 C HETATM 106 C68 UNL 1 5.417 6.287 -6.279 1.00 0.00 C HETATM 107 C69 UNL 1 6.556 6.015 -5.359 1.00 0.00 C HETATM 108 C70 UNL 1 6.384 5.280 -4.115 1.00 0.00 C HETATM 109 C71 UNL 1 5.634 5.820 -2.965 1.00 0.00 C HETATM 110 C72 UNL 1 4.223 6.189 -3.110 1.00 0.00 C HETATM 111 C73 UNL 1 3.556 6.714 -1.816 1.00 0.00 C HETATM 112 C74 UNL 1 3.510 5.699 -0.768 1.00 0.00 C HETATM 113 C75 UNL 1 3.002 5.993 0.583 1.00 0.00 C HETATM 114 C76 UNL 1 1.652 6.528 0.813 1.00 0.00 C HETATM 115 C77 UNL 1 1.437 7.924 0.356 1.00 0.00 C HETATM 116 C78 UNL 1 0.011 8.384 0.652 1.00 0.00 C HETATM 117 C79 UNL 1 -0.149 9.802 0.240 1.00 0.00 C HETATM 118 C80 UNL 1 0.092 10.069 -1.227 1.00 0.00 C HETATM 119 C81 UNL 1 -0.129 11.561 -1.495 1.00 0.00 C HETATM 120 C82 UNL 1 0.072 11.926 -2.915 1.00 0.00 C HETATM 121 C83 UNL 1 1.462 11.629 -3.379 1.00 0.00 C HETATM 122 C84 UNL 1 1.645 12.029 -4.847 1.00 0.00 C HETATM 123 C85 UNL 1 0.669 11.262 -5.707 1.00 0.00 C HETATM 124 H1 UNL 1 -12.715 0.492 -8.445 1.00 0.00 H HETATM 125 H2 UNL 1 -11.929 -0.874 -9.242 1.00 0.00 H HETATM 126 H3 UNL 1 -12.679 -1.025 -7.545 1.00 0.00 H HETATM 127 H4 UNL 1 -10.569 1.069 -8.134 1.00 0.00 H HETATM 128 H5 UNL 1 -11.002 0.328 -6.561 1.00 0.00 H HETATM 129 H6 UNL 1 -9.499 -0.973 -8.902 1.00 0.00 H HETATM 130 H7 UNL 1 -9.940 -1.829 -7.406 1.00 0.00 H HETATM 131 H8 UNL 1 -8.686 -0.101 -6.057 1.00 0.00 H HETATM 132 H9 UNL 1 -8.266 0.761 -7.557 1.00 0.00 H HETATM 133 H10 UNL 1 -7.323 -2.131 -6.943 1.00 0.00 H HETATM 134 H11 UNL 1 -6.923 -1.134 -8.342 1.00 0.00 H HETATM 135 H12 UNL 1 -6.112 0.709 -6.940 1.00 0.00 H HETATM 136 H13 UNL 1 -6.536 -0.201 -5.463 1.00 0.00 H HETATM 137 H14 UNL 1 -4.062 -0.137 -5.937 1.00 0.00 H HETATM 138 H15 UNL 1 -4.335 -0.804 -7.545 1.00 0.00 H HETATM 139 H16 UNL 1 -4.961 -2.963 -6.648 1.00 0.00 H HETATM 140 H17 UNL 1 -4.965 -2.356 -4.948 1.00 0.00 H HETATM 141 H18 UNL 1 -2.548 -1.692 -5.397 1.00 0.00 H HETATM 142 H19 UNL 1 -2.693 -2.431 -7.001 1.00 0.00 H HETATM 143 H20 UNL 1 -3.018 -4.065 -4.451 1.00 0.00 H HETATM 144 H21 UNL 1 -3.082 -4.654 -6.135 1.00 0.00 H HETATM 145 H22 UNL 1 -0.771 -3.780 -6.426 1.00 0.00 H HETATM 146 H23 UNL 1 -0.885 -5.113 -5.258 1.00 0.00 H HETATM 147 H24 UNL 1 -0.971 -3.320 -3.439 1.00 0.00 H HETATM 148 H25 UNL 1 -0.748 -2.047 -4.685 1.00 0.00 H HETATM 149 H26 UNL 1 1.467 -2.918 -5.223 1.00 0.00 H HETATM 150 H27 UNL 1 1.346 -4.100 -3.861 1.00 0.00 H HETATM 151 H28 UNL 1 0.950 -2.307 -2.282 1.00 0.00 H HETATM 152 H29 UNL 1 2.398 -0.994 -4.636 1.00 0.00 H HETATM 153 H30 UNL 1 2.758 -0.264 -1.701 1.00 0.00 H HETATM 154 H31 UNL 1 4.278 0.501 -3.011 1.00 0.00 H HETATM 155 H32 UNL 1 1.745 1.866 -1.986 1.00 0.00 H HETATM 156 H33 UNL 1 0.769 0.156 -0.508 1.00 0.00 H HETATM 157 H34 UNL 1 -0.234 -0.523 -1.816 1.00 0.00 H HETATM 158 H35 UNL 1 -0.842 -0.545 0.097 1.00 0.00 H HETATM 159 H36 UNL 1 -2.004 -2.103 -0.434 1.00 0.00 H HETATM 160 H37 UNL 1 -4.921 -1.129 -0.726 1.00 0.00 H HETATM 161 H38 UNL 1 -4.418 -2.878 -0.483 1.00 0.00 H HETATM 162 H39 UNL 1 -4.623 -2.758 -2.610 1.00 0.00 H HETATM 163 H40 UNL 1 -4.053 -1.755 1.418 1.00 0.00 H HETATM 164 H41 UNL 1 -3.757 -3.407 2.062 1.00 0.00 H HETATM 165 H42 UNL 1 -4.982 -3.425 3.506 1.00 0.00 H HETATM 166 H43 UNL 1 -3.797 -3.755 6.377 1.00 0.00 H HETATM 167 H44 UNL 1 -5.421 -4.242 5.921 1.00 0.00 H HETATM 168 H45 UNL 1 -4.210 -1.608 5.844 1.00 0.00 H HETATM 169 H46 UNL 1 -3.931 -5.325 2.754 1.00 0.00 H HETATM 170 H47 UNL 1 -4.802 -6.795 2.810 1.00 0.00 H HETATM 171 H48 UNL 1 -7.443 -8.114 5.493 1.00 0.00 H HETATM 172 H49 UNL 1 -4.628 -7.713 6.632 1.00 0.00 H HETATM 173 H50 UNL 1 -6.060 -6.705 7.022 1.00 0.00 H HETATM 174 H51 UNL 1 -5.400 -9.161 8.001 1.00 0.00 H HETATM 175 H52 UNL 1 -6.603 -9.869 4.207 1.00 0.00 H HETATM 176 H53 UNL 1 -7.170 -10.481 6.129 1.00 0.00 H HETATM 177 H54 UNL 1 -4.358 -10.600 4.102 1.00 0.00 H HETATM 178 H55 UNL 1 -2.754 -9.349 5.547 1.00 0.00 H HETATM 179 H56 UNL 1 -2.923 -8.251 4.028 1.00 0.00 H HETATM 180 H57 UNL 1 -4.876 -9.210 1.943 1.00 0.00 H HETATM 181 H58 UNL 1 -3.797 -9.361 -0.157 1.00 0.00 H HETATM 182 H59 UNL 1 -2.002 -8.962 -0.363 1.00 0.00 H HETATM 183 H60 UNL 1 -2.567 -10.597 0.209 1.00 0.00 H HETATM 184 H61 UNL 1 -1.694 -6.073 3.833 1.00 0.00 H HETATM 185 H62 UNL 1 -2.610 -6.210 7.590 1.00 0.00 H HETATM 186 H63 UNL 1 -0.227 -3.376 7.542 1.00 0.00 H HETATM 187 H64 UNL 1 -1.691 -2.909 6.704 1.00 0.00 H HETATM 188 H65 UNL 1 0.384 -1.289 6.677 1.00 0.00 H HETATM 189 H66 UNL 1 -1.857 -1.161 5.844 1.00 0.00 H HETATM 190 H67 UNL 1 0.062 -2.767 4.010 1.00 0.00 H HETATM 191 H68 UNL 1 1.984 -0.592 4.417 1.00 0.00 H HETATM 192 H69 UNL 1 3.487 -0.467 1.972 1.00 0.00 H HETATM 193 H70 UNL 1 1.896 0.264 1.656 1.00 0.00 H HETATM 194 H71 UNL 1 2.420 -1.087 0.627 1.00 0.00 H HETATM 195 H72 UNL 1 2.010 -3.872 3.995 1.00 0.00 H HETATM 196 H73 UNL 1 3.113 -4.923 5.600 1.00 0.00 H HETATM 197 H74 UNL 1 2.158 -3.427 7.777 1.00 0.00 H HETATM 198 H75 UNL 1 3.740 -2.522 7.190 1.00 0.00 H HETATM 199 H76 UNL 1 4.296 -4.866 7.417 1.00 0.00 H HETATM 200 H77 UNL 1 5.607 -3.706 7.399 1.00 0.00 H HETATM 201 H78 UNL 1 6.242 -4.994 5.488 1.00 0.00 H HETATM 202 H79 UNL 1 2.723 -0.238 7.794 1.00 0.00 H HETATM 203 H80 UNL 1 5.818 -1.141 3.545 1.00 0.00 H HETATM 204 H81 UNL 1 4.512 0.066 3.945 1.00 0.00 H HETATM 205 H82 UNL 1 5.960 1.595 4.867 1.00 0.00 H HETATM 206 H83 UNL 1 7.166 1.871 3.154 1.00 0.00 H HETATM 207 H84 UNL 1 8.201 -0.429 4.827 1.00 0.00 H HETATM 208 H85 UNL 1 7.791 2.122 6.438 1.00 0.00 H HETATM 209 H86 UNL 1 9.544 3.846 5.737 1.00 0.00 H HETATM 210 H87 UNL 1 10.984 3.270 4.869 1.00 0.00 H HETATM 211 H88 UNL 1 10.826 2.888 6.615 1.00 0.00 H HETATM 212 H89 UNL 1 6.437 0.491 7.176 1.00 0.00 H HETATM 213 H90 UNL 1 7.657 -0.955 8.567 1.00 0.00 H HETATM 214 H91 UNL 1 9.771 0.267 7.911 1.00 0.00 H HETATM 215 H92 UNL 1 9.779 -1.852 8.011 1.00 0.00 H HETATM 216 H93 UNL 1 10.526 -1.084 6.246 1.00 0.00 H HETATM 217 H94 UNL 1 7.829 -3.280 8.204 1.00 0.00 H HETATM 218 H95 UNL 1 7.684 -3.342 6.366 1.00 0.00 H HETATM 219 H96 UNL 1 9.588 -4.421 6.300 1.00 0.00 H HETATM 220 H97 UNL 1 -0.811 -4.303 2.374 1.00 0.00 H HETATM 221 H98 UNL 1 -2.734 -4.904 0.778 1.00 0.00 H HETATM 222 H99 UNL 1 -2.895 0.083 2.814 1.00 0.00 H HETATM 223 HA0 UNL 1 -5.035 0.099 1.688 1.00 0.00 H HETATM 224 HA1 UNL 1 -2.396 2.009 0.911 1.00 0.00 H HETATM 225 HA2 UNL 1 -1.315 1.853 2.691 1.00 0.00 H HETATM 226 HA3 UNL 1 -0.121 0.886 -4.122 1.00 0.00 H HETATM 227 HA4 UNL 1 -0.389 3.236 -5.713 1.00 0.00 H HETATM 228 HA5 UNL 1 0.457 1.816 -6.415 1.00 0.00 H HETATM 229 HA6 UNL 1 2.412 3.146 -6.925 1.00 0.00 H HETATM 230 HA7 UNL 1 0.859 3.786 -7.673 1.00 0.00 H HETATM 231 HA8 UNL 1 2.354 5.083 -5.311 1.00 0.00 H HETATM 232 HA9 UNL 1 0.818 5.616 -6.001 1.00 0.00 H HETATM 233 HB0 UNL 1 1.834 5.911 -8.186 1.00 0.00 H HETATM 234 HB1 UNL 1 2.753 6.801 -6.959 1.00 0.00 H HETATM 235 HB2 UNL 1 4.091 5.684 -8.674 1.00 0.00 H HETATM 236 HB3 UNL 1 3.558 4.088 -8.198 1.00 0.00 H HETATM 237 HB4 UNL 1 5.677 4.425 -7.264 1.00 0.00 H HETATM 238 HB5 UNL 1 4.542 4.379 -5.904 1.00 0.00 H HETATM 239 HB6 UNL 1 5.925 6.759 -7.208 1.00 0.00 H HETATM 240 HB7 UNL 1 4.691 6.975 -5.884 1.00 0.00 H HETATM 241 HB8 UNL 1 7.084 7.001 -5.122 1.00 0.00 H HETATM 242 HB9 UNL 1 7.398 5.481 -5.941 1.00 0.00 H HETATM 243 HC0 UNL 1 7.401 4.936 -3.696 1.00 0.00 H HETATM 244 HC1 UNL 1 5.894 4.279 -4.362 1.00 0.00 H HETATM 245 HC2 UNL 1 5.698 5.074 -2.102 1.00 0.00 H HETATM 246 HC3 UNL 1 6.213 6.700 -2.516 1.00 0.00 H HETATM 247 HC4 UNL 1 4.035 6.988 -3.831 1.00 0.00 H HETATM 248 HC5 UNL 1 3.636 5.285 -3.386 1.00 0.00 H HETATM 249 HC6 UNL 1 3.962 7.657 -1.482 1.00 0.00 H HETATM 250 HC7 UNL 1 2.474 6.897 -2.167 1.00 0.00 H HETATM 251 HC8 UNL 1 2.910 4.815 -1.159 1.00 0.00 H HETATM 252 HC9 UNL 1 4.586 5.318 -0.618 1.00 0.00 H HETATM 253 HD0 UNL 1 3.073 5.034 1.234 1.00 0.00 H HETATM 254 HD1 UNL 1 3.773 6.639 1.133 1.00 0.00 H HETATM 255 HD2 UNL 1 1.347 6.451 1.909 1.00 0.00 H HETATM 256 HD3 UNL 1 0.891 5.888 0.275 1.00 0.00 H HETATM 257 HD4 UNL 1 2.091 8.618 0.946 1.00 0.00 H HETATM 258 HD5 UNL 1 1.581 8.069 -0.707 1.00 0.00 H HETATM 259 HD6 UNL 1 -0.117 8.350 1.770 1.00 0.00 H HETATM 260 HD7 UNL 1 -0.715 7.711 0.159 1.00 0.00 H HETATM 261 HD8 UNL 1 -1.141 10.226 0.552 1.00 0.00 H HETATM 262 HD9 UNL 1 0.621 10.396 0.792 1.00 0.00 H HETATM 263 HE0 UNL 1 1.114 9.802 -1.532 1.00 0.00 H HETATM 264 HE1 UNL 1 -0.602 9.508 -1.879 1.00 0.00 H HETATM 265 HE2 UNL 1 -1.157 11.805 -1.130 1.00 0.00 H HETATM 266 HE3 UNL 1 0.573 12.132 -0.856 1.00 0.00 H HETATM 267 HE4 UNL 1 -0.174 13.006 -3.024 1.00 0.00 H HETATM 268 HE5 UNL 1 -0.636 11.341 -3.560 1.00 0.00 H HETATM 269 HE6 UNL 1 2.184 12.223 -2.787 1.00 0.00 H HETATM 270 HE7 UNL 1 1.702 10.559 -3.287 1.00 0.00 H HETATM 271 HE8 UNL 1 1.493 13.116 -4.997 1.00 0.00 H HETATM 272 HE9 UNL 1 2.709 11.816 -5.110 1.00 0.00 H HETATM 273 HF0 UNL 1 1.148 11.058 -6.711 1.00 0.00 H HETATM 274 HF1 UNL 1 0.426 10.298 -5.221 1.00 0.00 H HETATM 275 HF2 UNL 1 -0.221 11.879 -5.930 1.00 0.00 H CONECT 1 2 124 125 126 CONECT 2 3 127 128 CONECT 3 4 129 130 CONECT 4 5 131 132 CONECT 5 6 133 134 CONECT 6 7 135 136 CONECT 7 8 137 138 CONECT 8 9 139 140 CONECT 9 10 141 142 CONECT 10 11 143 144 CONECT 11 12 145 146 CONECT 12 13 147 148 CONECT 13 14 149 150 CONECT 14 15 15 151 CONECT 15 16 152 CONECT 16 17 18 153 CONECT 17 154 CONECT 18 19 97 155 CONECT 19 20 156 157 CONECT 20 21 CONECT 21 22 95 158 CONECT 22 23 CONECT 23 24 26 159 CONECT 24 25 160 161 CONECT 25 162 CONECT 26 27 93 163 CONECT 27 28 CONECT 28 29 91 164 CONECT 29 30 CONECT 30 31 33 165 CONECT 31 32 166 167 CONECT 32 168 CONECT 33 34 49 169 CONECT 34 35 CONECT 35 36 44 170 CONECT 36 37 CONECT 37 38 40 171 CONECT 38 39 172 173 CONECT 39 174 CONECT 40 41 42 175 CONECT 41 176 CONECT 42 43 44 177 CONECT 43 178 CONECT 44 45 179 CONECT 45 46 180 CONECT 46 47 48 48 CONECT 47 181 182 183 CONECT 49 50 91 184 CONECT 50 51 CONECT 51 52 55 90 CONECT 52 53 53 54 CONECT 54 185 CONECT 55 56 186 187 CONECT 56 57 58 188 CONECT 57 189 CONECT 58 59 63 190 CONECT 59 60 191 CONECT 60 61 62 62 CONECT 61 192 193 194 CONECT 63 64 90 195 CONECT 64 65 66 196 CONECT 65 197 CONECT 66 67 69 198 CONECT 67 68 199 200 CONECT 68 201 CONECT 69 70 CONECT 70 71 74 89 CONECT 71 72 72 73 CONECT 73 202 CONECT 74 75 203 204 CONECT 75 76 77 205 CONECT 76 206 CONECT 77 78 82 207 CONECT 78 79 208 CONECT 79 80 81 81 CONECT 80 209 210 211 CONECT 82 83 89 212 CONECT 83 84 85 213 CONECT 84 214 CONECT 85 86 87 215 CONECT 86 216 CONECT 87 88 217 218 CONECT 88 219 CONECT 91 92 220 CONECT 92 221 CONECT 93 94 95 222 CONECT 94 223 CONECT 95 96 224 CONECT 96 225 CONECT 97 98 226 CONECT 98 99 99 100 CONECT 100 101 227 228 CONECT 101 102 229 230 CONECT 102 103 231 232 CONECT 103 104 233 234 CONECT 104 105 235 236 CONECT 105 106 237 238 CONECT 106 107 239 240 CONECT 107 108 241 242 CONECT 108 109 243 244 CONECT 109 110 245 246 CONECT 110 111 247 248 CONECT 111 112 249 250 CONECT 112 113 251 252 CONECT 113 114 253 254 CONECT 114 115 255 256 CONECT 115 116 257 258 CONECT 116 117 259 260 CONECT 117 118 261 262 CONECT 118 119 263 264 CONECT 119 120 265 266 CONECT 120 121 267 268 CONECT 121 122 269 270 CONECT 122 123 271 272 CONECT 123 273 274 275 END SMILES for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])NC(C)=O)C(O)=O)C(O)=O INCHI for HMDB0004934 (Ganglioside GD2 (d18:1/25:0))InChI=1S/C85H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-63(102)89-54(55(98)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2)50-114-80-72(108)71(107)74(61(48-93)116-80)118-81-73(109)78(75(62(49-94)117-81)119-79-66(88-53(5)97)70(106)68(104)59(46-91)115-79)123-85(83(112)113)44-57(100)65(87-52(4)96)77(122-85)69(105)60(47-92)120-84(82(110)111)43-56(99)64(86-51(3)95)76(121-84)67(103)58(101)45-90/h39,41,54-62,64-81,90-94,98-101,103-109H,6-38,40,42-50H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,102)(H,110,111)(H,112,113)/t54-,55+,56-,57-,58+,59+,60+,61+,62+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75-,76?,77?,78+,79-,80+,81-,84+,85-/m0/s1 3D Structure for HMDB0004934 (Ganglioside GD2 (d18:1/25:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C85H152N4O34 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1774.1228 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1773.028798032 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])NC(C)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-63(102)89-54(55(98)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2)50-114-80-72(108)71(107)74(61(48-93)116-80)118-81-73(109)78(75(62(49-94)117-81)119-79-66(88-53(5)97)70(106)68(104)59(46-91)115-79)123-85(83(112)113)44-57(100)65(87-52(4)96)77(122-85)69(105)60(47-92)120-84(82(110)111)43-56(99)64(86-51(3)95)76(121-84)67(103)58(101)45-90/h39,41,54-62,64-81,90-94,98-101,103-109H,6-38,40,42-50H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,102)(H,110,111)(H,112,113)/t54-,55+,56-,57-,58+,59+,60+,61+,62+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75-,76?,77?,78+,79-,80+,81-,84+,85-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JBVRGVXYPMEGLV-MOHVIDLJSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as galnacb1-4galb1-4glc- (ganglio series). These are neutral glycosphingolipids in which the root sequence is GalNAcb1-4Galb1-4Glc. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | GalNAcb1-4Galb1-4Glc- (Ganglio series) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations |
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| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB023523 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
- Gene Name:
- GBGT1
- Uniprot ID:
- Q8N5D6
- Molecular weight:
- 40126.9
- General function:
- Involved in N-acetylglucosaminylphosphatidylinositol de
- Specific function:
- Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
- Gene Name:
- PIGL
- Uniprot ID:
- Q9Y2B2
- Molecular weight:
- 28530.965
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGQ
- Uniprot ID:
- Q9BRB3
- Molecular weight:
- 65343.25
- General function:
- Involved in biosynthetic process
- Specific function:
- Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
- Gene Name:
- PIGA
- Uniprot ID:
- P37287
- Molecular weight:
- 54126.065
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGH
- Uniprot ID:
- Q14442
- Molecular weight:
- 21080.415
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGP
- Uniprot ID:
- P57054
- Molecular weight:
- 18089.055
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGC
- Uniprot ID:
- Q92535
- Molecular weight:
- 33582.18
- General function:
- Involved in sphingolipid activator protein activity
- Specific function:
- Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
- Gene Name:
- GM2A
- Uniprot ID:
- P17900
- Molecular weight:
- 20838.1
- General function:
- Involved in immune response
- Specific function:
- T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
- Gene Name:
- CD1E
- Uniprot ID:
- P15812
- Molecular weight:
- 43626.1
- General function:
- Involved in cholesterol binding
- Specific function:
- May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
- Gene Name:
- NPC2
- Uniprot ID:
- P61916
- Molecular weight:
- 16570.1
Only showing the first 10 proteins. There are 41 proteins in total.